Computer Simulation of the Structure of Multicomponent Oxide-Fluoride Melts

被引：1

作者：

Gelchinskii, B. R. ^{[1
]}

Dyul'dina, E. V. ^{[2
]}

Selivanov, V. N. ^{[2
]}

Leontiev, L. I. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Met, Ural Branch, Ekaterinburg 620016, Russia

[2] Nosov Magnitogorsk State Tech Univ, Magnitogorsk 455000, Chelyabinsk Obl, Russia

来源：

DOKLADY PHYSICAL CHEMISTRY | 2019年 / 485卷 / 1期

关键词：

D O I：

10.1134/S0012501619030023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on experimental data on density, molecular dynamics simulation of multicomponent oxide-fluoride melts SiO2-CaO-Al2O3-MgO-CaF2-Na2O-K2O-FeO in the approximation of the ionic bond model has been performed for the first time. The simulation results were discussed and compared with published experimental and calculated data. The obtained model suggested that the temperature dependence of the structure of the studied melt is weak. The diffusion mobility of fluoride ions and alkali metal ions was found to exceed that of the other ions. It was shown that the computer model provides adequate information on the structure of a melt of a certain chemical composition and also gives quite a realistic pattern of the atomic structure of a molten slag, which, in main parameters, agrees well with diffraction experiment data.

引用

页码：43 / 46

页数：4

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